Volumetric behavior and solution microstructure of methanol-water mixture in sub- and supercritical state via density measurement and MD simulation

Takumi Ono, Shunsuke Kobayashi, Taka aki Hoshina, Yoshiyuki Sato, Hiroshi Inomata

Research output: Contribution to journalArticlepeer-review

17 Citations (Scopus)

Abstract

Densities of methanol-water mixtures at 350°C and 20-35MPa were measured with a laser-doppler vibrating densimeter. Excess molar volumes of methanol-water mixtures changed from negative to positive as methanol composition increased from Xm=0 to Xm=1. The composition dependence of the aqueous solution at high temperature and pressure was investigated from the microscopic viewpoint using molecular dynamics calculations. Characteristic changes, which imply that intermolecular interactions change from relatively attractive to relatively repulsive, were observed in the trends of the radial distribution function, internal energy and self-diffusion coefficients are corresponding to volumetric behavior.

Original languageEnglish
Pages (from-to)55-59
Number of pages5
JournalFluid Phase Equilibria
Volume302
Issue number1-2
DOIs
Publication statusPublished - 2011 Mar 15

Keywords

  • Alcohol
  • Molecular dynamics simulation
  • Supercritical

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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